Electron-doping Ruddlesden-Popper nickelate

¹ CAS Key Laboratory of Magnetic Materials and Devices & Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences Ningbo 315201, China
² College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences Beijing 100049, China

^(a) E-mail: jiangph@nimte.ac.cn (corresponding author)
E-mail: zhong@nimte.ac.cn (corresponding author)

Received: 13 December 2022
Accepted: 11 April 2023

Abstract

The discovery of cuprate and iron-based superconductors in the last three decades has stimulated a great enthusiasm in researching high T_C superconductors. For cuprate, a lot of superconducting compounds were discovered and the superconducting behavior can be tuned by changing the number of the layer. Currently, a cuprate-like superconductor, i.e., nickelate, is reported, which opens a new era in the field of superconductivity. However, the superconducting behavior is only limited in quite a few nickelate compounds. Here, based on first-principles calculations, we investigate the electronic band structure of Ruddlesden Popper (RP) phase and reduced RP (rRP) phase nickelates, and the electron doping influences on these phases. Our results further indicate that the most effective electron-doping selection for these RP/rRP phases is the fluorine replacing the oxygen sites (F_O) of LaO or layer to control the electron state. This doping not only introduces electrons to system but also keeps the effective single band. Our theoretical predictions would contribute to the discovering of more possible nickelate superconductors.